Information card for entry 4033555

Structure parameters

• Formula: C26 H24 Br N7 O9
• Calculated formula: C26 H22 Br N7 O9
• SMILES: Brc1ccc(c2[n+](n3CCN(CCc3n2)C(=O)C)c2ccccc2)cc1.N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1[O-].O
• Title of publication: Synthesis of Triazolodiazepinium Salts: Sequential [3⁺+2] Cycloaddition/Rearrangement Reaction of 1-Aza-2-azoniaallenium Cation Intermediates Generated from Piperidin-4-ones.
• Authors of publication: Luan, Lin-Bo; Song, Zi-Jie; Li, Zhi-Ming; Wang, Quan-Rui; Wang, Jing-Mei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 3441 - 3452
• a: 7.062 ± 0.002 Å
• b: 11.037 ± 0.003 Å
• c: 18.156 ± 0.005 Å
• α: 98.757 ± 0.004°
• β: 100.531 ± 0.005°
• γ: 99.852 ± 0.005°
• Cell volume: 1346 ± 0.6 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1183
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.2486
• Weighted residual factors for all reflections included in the refinement: 0.3063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No